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相关概念视频

Multiple Comparison Tests01:13

Multiple Comparison Tests

4.0K
Multiple comparison test, abbreviated as MCT, is a post hoc analysis generally performed after comparing multiple samples with one or more tests. An MCT will help identify a significantly different sample among multiple samples or a factor among multiple factors.
It would be easy to compare two samples using a significance alpha level of 0.05. In other words, there is only one sample pair to be compared. However, it would be difficult to identify a significantly different sample if the number...
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Wilcoxon Signed-Ranks Test for Matched Pairs01:09

Wilcoxon Signed-Ranks Test for Matched Pairs

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The Wilcoxon signed-rank test for matched pairs evaluates the null hypothesis by combining the ranks of differences with their signs. It essentially tests whether the median of the differences in a population of matched pairs is zero. Since the test incorporates more information than the sign test, it generally yields more trustable conclusions. This test also does not require the data to follow a normal distribution, but two conditions must be met for it to be applicable: (1) the data must...
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Pharmacokinetic Models: Comparison and Selection Criterion01:26

Pharmacokinetic Models: Comparison and Selection Criterion

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Physiological and compartmental models are valuable tools used in studying biological systems. These models rely on differential equations to maintain mass balance within the system, ensuring an accurate representation of the dynamic processes at play.
Physiological models take a detailed approach by considering specific molecular processes. They can predict drug distribution, metabolism, and elimination changes, providing a comprehensive understanding of how drugs interact with the body.
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Kendall's Coefficient of Concordance01:20

Kendall's Coefficient of Concordance

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Kendall's Coefficient of Concordance (W), also known as Kendall's W, is a non-parametric statistical measure used to assess the agreement or concordance between multiple raters or judges when they rank a set of items. It is often used when you have ordinal data (ranks) and you want to see if there is consistency or consensus among the raters. It is widely applied in research areas such as psychology, medicine, and social sciences, where multiple judges are asked to rank or rate subjects...
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Application of I TASSER, trRosetta, UCSF Chimera, HADDOCK server, and HEX loria for De Novo and In Silico Design of Proteins
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对对性能比较对接评分函数:使用计算方法,使用标准间分析.

Maria Angelova1, Petko Alov1, Ivanka Tsakovska1

  • 1Institute of Biophysics and Biomedical Engineering, Bulgarian Academy of Sciences, 105 Acad. G. Bonchev Str., 1113 Sofia, Bulgaria.

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概括

这项研究使用 InterCriteria Analysis (ICrA) 进行了分子对接评分函数的比较. 最低的根平均平方偏差 (RMSD) 证明是最好的对接输出,Alpha HB和伦敦dG显示高可比性.

关键词:
跨标准分析 (InterCriteria Analysis) 是一种分析方法.分子对接的分子对接.分子操作环境分子操作环境.评分的功能,分数的功能.

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科学领域:

  • 计算化学是一种计算化学.
  • 分子建模分子建模
  • 药物发现 药物发现

背景情况:

  • 评分功能对于在分子对接中近似结合亲和度至关重要.
  • 准确的评分功能对于识别潜在的候选药物至关重要.
  • 评估和比较得分功能对于提高对接协议可靠性至关重要.

研究的目的:

  • 来自分子操作环境 (MOE) 软件的五个评分函数进行对对比.
  • 使用多标准决策方法 (跨标准分析 - ICrA) 评估评分功能的表现.
  • 为了确定最有效的对接输出和评分函数,用于蛋白质-连接体复合体分析.

主要方法:

  • 利用跨标准分析 (ICrA) 来进行评分函数的多标准决策比较.
  • 从PDBbind数据库中对蛋白质-配体复合体评估了五个MOE评分功能.
  • 分析了对接输出,包括最佳对接得分,最低RMSD和最佳得分的RMSD.

主要成果:

  • 最低的根平均平方偏差 (RMSD) 被确定为性能最好的对接输出.
  • 阿尔法HB和伦敦dG评分函数在评估的函数中显示出最高的可比性.
  • 研究了ICrA值的影响,并进行了相关性分析.

结论:

  • 拟议的ICrA方法提供了一种可靠的方法来比较分子对接得分函数.
  • 最低RMSD是评估对接姿势准确性的可靠指标.
  • 阿尔法HB和伦敦dG对增强的蛋白质-连接体结合亲和力预测有希望.